Chemoinformaics analysis of 2-BETA-D-GLUCOPYRANOSYLOXY-1,4-BENZOXAZIN-3-ONE


Molecular Weight 327.289 nRot 3
Heavy Atom Molecular Weight 310.153 nRig 18
Exact Molecular Weight 327.095 nRing 3
Solubility: LogS -2.231 nHRing 2
Solubility: LogP -0.644 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 42.2315
nHD 5 BPOL 23.7005
QED 0.437
Synth 3.963
Natural Product Likeliness 1.541
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.337
HIA 0.729
CACO-2 -5.728
MDCK 0.000144052
BBB 0.471
PPB 0.191313
VDSS 0.435
FU 0.716831
CYP1A2-inh 0.014
CYP1A2-sub 0.055
CYP2c19-inh 0.024
CYP2c19-sub 0.405
CYP2c9-inh 0.003
CYP2c9-sub 0.559
CYP2d6-inh 0.003
CYP2d6-sub 0.188
CYP3a4-inh 0.006
CYP3a4-sub 0.033
CL 1.467
T12 0.631
hERG 0.009
Ames 0.618
ROA 0.125
SkinSen 0.402
Carcinogencity 0.737
EI 0.009
Respiratory 0.04
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.517032